cyclohexylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoate

C32H62O6Si2 — CID 155725383

IUPACcyclohexylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoate
SMILESC[C@H](CC/C=C/C(=O)OCC1CCCCC1)O[C@@H]1O[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H62O6Si2/c1-24(18-16-17-21-29(33)34-23-26-19-14-13-15-20-26)35-30-28(38-40(11,12)32(6,7)8)22-27(25(2)36-30)37-39(9,10)31(3,4)5/h17,21,24-28,30H,13-16,18-20,22-23H2,1-12H3/b21-17+/t24-,25+,27-,28-,30-/m1/s1
InChIKeyWAKKWTFHAFVDQP-BZUVFLLSSA-N
MW599.01 g/mol
LogP8.77
Rot. Bonds12

About cyclohexylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoate

cyclohexylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoate (PubChem CID 155725383) has the molecular formula C32H62O6Si2 and a molecular weight of 599.01 g/mol. Its IUPAC name is cyclohexylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoate.

Molecular Properties

Compound Namecyclohexylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoate
PubChem CID155725383
Molecular FormulaC32H62O6Si2
Molecular Weight599.01 g/mol
Exact Mass598.41
IUPAC Namecyclohexylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoate
SMILESC[C@H](CC/C=C/C(=O)OCC1CCCCC1)O[C@@H]1O[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H62O6Si2/c1-24(18-16-17-21-29(33)34-23-26-19-14-13-15-20-26)35-30-28(38-40(11,12)32(6,7)8)22-27(25(2)36-30)37-39(9,10)31(3,4)5/h17,21,24-28,30H,13-16,18-20,22-23H2,1-12H3/b21-17+/t24-,25+,27-,28-,30-/m1/s1
InChIKeyWAKKWTFHAFVDQP-BZUVFLLSSA-N
XLogP8.77
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.01
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoate?
The IUPAC name of cyclohexylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoate (CID 155725383) is cyclohexylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoate.
What is the SMILES notation for cyclohexylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoate?
The canonical SMILES for cyclohexylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoate is C[C@H](CC/C=C/C(=O)OCC1CCCCC1)O[C@@H]1O[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of cyclohexylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoate?
The InChIKey is WAKKWTFHAFVDQP-BZUVFLLSSA-N. The full InChI is InChI=1S/C32H62O6Si2/c1-24(18-16-17-21-29(33)34-23-26-19-14-13-15-20-26)35-30-28(38-40(11,12)32(6,7)8)22-27(25(2)36-30)37-39(9,10)31(3,4)5/h17,21,24-28,30H,13-16,18-20,22-23H2,1-12H3/b21-17+/t24-,25+,27-,28-,30-/m1/s1.
What are the key properties of cyclohexylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoate?
cyclohexylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoate has a molecular weight of 599.01 g/mol, XLogP of 8.77, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoate is sourced from PubChem (CID 155725383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).